HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 6.986 | 10.096 | 11.384 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.765 | 10.287 | 10.890 | 90.00 | 90.00 | 90.00 | -462.466 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.895 | 10.070 | 11.027 | 90.00 | 90.00 | 90.00 | -97487.919 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 7.047 | 10.195 | 11.429 | 90.00 | 90.00 | 90.00 | -461.933 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.106 | 10.232 | 12.053 | 90.00 | 90.00 | 90.00 | -463.498 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.031 | 10.382 | 12.049 | 90.00 | 90.00 | 90.00 | -97487.237 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.505 | 10.679 | 11.984 | 90.00 | 90.00 | 90.00 | -461.506 eV | 2.99% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.